ethyl 3-[(3-methylthiophen-2-yl)methyl-(4-nitrophenyl)sulfonylamino]propanoate

C17H20N2O6S2 — CID 3518002

IUPACethyl 3-[(3-methylthiophen-2-yl)methyl-(4-nitrophenyl)sulfonylamino]propanoate
SMILESCCOC(=O)CCN(Cc1sccc1C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H20N2O6S2/c1-3-25-17(20)8-10-18(12-16-13(2)9-11-26-16)27(23,24)15-6-4-14(5-7-15)19(21)22/h4-7,9,11H,3,8,10,12H2,1-2H3
InChIKeyJHUJWWKWFBXWFQ-UHFFFAOYSA-N
MW412.49 g/mol
LogP3.11
Rot. Bonds9

About ethyl 3-[(3-methylthiophen-2-yl)methyl-(4-nitrophenyl)sulfonylamino]propanoate

ethyl 3-[(3-methylthiophen-2-yl)methyl-(4-nitrophenyl)sulfonylamino]propanoate (PubChem CID 3518002) has the molecular formula C17H20N2O6S2 and a molecular weight of 412.49 g/mol. Its IUPAC name is ethyl 3-[(3-methylthiophen-2-yl)methyl-(4-nitrophenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-[(3-methylthiophen-2-yl)methyl-(4-nitrophenyl)sulfonylamino]propanoate
PubChem CID3518002
Molecular FormulaC17H20N2O6S2
Molecular Weight412.49 g/mol
Exact Mass412.08
IUPAC Nameethyl 3-[(3-methylthiophen-2-yl)methyl-(4-nitrophenyl)sulfonylamino]propanoate
SMILESCCOC(=O)CCN(Cc1sccc1C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H20N2O6S2/c1-3-25-17(20)8-10-18(12-16-13(2)9-11-26-16)27(23,24)15-6-4-14(5-7-15)19(21)22/h4-7,9,11H,3,8,10,12H2,1-2H3
InChIKeyJHUJWWKWFBXWFQ-UHFFFAOYSA-N
XLogP3.11
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[(2-fluorophenyl)methyl-(4-nitrophenyl)sulfonylamino]propanoate
CID 4639316
ethyl 3-[(4-fluorophenyl)sulfonyl-(thiophen-2-ylmethyl)amino]propanoate
CID 3241642
methyl 4-[(4-methoxy-4-oxobutyl)-(4-nitrophenyl)sulfonylamino]butanoate
CID 164875549
ethyl 2-[(4-nitrophenyl)sulfonyl-pent-4-enylamino]acetate
CID 11111061
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-methoxypropyl-(4-nitrophenyl)sulfonylamino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 3274599
N-benzyl-N-[(3-methylthiophen-2-yl)methyl]-2-[(4-nitrophenyl)sulfonyl-propan-2-ylamino]acetamide
CID 5061131
ethyl 2-(2,4,6-trimethyl-N-(4-nitrophenyl)sulfonylanilino)acetate
CID 100528396
ethyl 3-[(3-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]propanoate
CID 118139434
ethyl 2-(N-(4-nitrophenyl)sulfonylanilino)acetate
CID 100524720
ethyl 5-[(4-fluorophenyl)methyl-(3-nitrophenyl)sulfonylamino]pentanoate
CID 46371362
methyl 3-[ethyl-(3-nitrophenyl)sulfonylamino]propanoate
CID 61010794
ethyl 3-[(4-bromophenyl)sulfonyl-[(3,4-dimethoxyphenyl)methyl]amino]propanoate
CID 4639234

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3-methylthiophen-2-yl)methyl-(4-nitrophenyl)sulfonylamino]propanoate?
The IUPAC name of ethyl 3-[(3-methylthiophen-2-yl)methyl-(4-nitrophenyl)sulfonylamino]propanoate (CID 3518002) is ethyl 3-[(3-methylthiophen-2-yl)methyl-(4-nitrophenyl)sulfonylamino]propanoate.
What is the SMILES notation for ethyl 3-[(3-methylthiophen-2-yl)methyl-(4-nitrophenyl)sulfonylamino]propanoate?
The canonical SMILES for ethyl 3-[(3-methylthiophen-2-yl)methyl-(4-nitrophenyl)sulfonylamino]propanoate is CCOC(=O)CCN(Cc1sccc1C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl 3-[(3-methylthiophen-2-yl)methyl-(4-nitrophenyl)sulfonylamino]propanoate?
The InChIKey is JHUJWWKWFBXWFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O6S2/c1-3-25-17(20)8-10-18(12-16-13(2)9-11-26-16)27(23,24)15-6-4-14(5-7-15)19(21)22/h4-7,9,11H,3,8,10,12H2,1-2H3.
What are the key properties of ethyl 3-[(3-methylthiophen-2-yl)methyl-(4-nitrophenyl)sulfonylamino]propanoate?
ethyl 3-[(3-methylthiophen-2-yl)methyl-(4-nitrophenyl)sulfonylamino]propanoate has a molecular weight of 412.49 g/mol, XLogP of 3.11, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3-methylthiophen-2-yl)methyl-(4-nitrophenyl)sulfonylamino]propanoate is sourced from PubChem (CID 3518002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).